CID 501026

Chembl591303

Structural Information

Molecular Formula
C40H49N20O22P3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=O)(O)O[C@@H]7[C@@H]([C@H](O[C@H]7N8C=NC9=C(N=CN=C98)N)COP(=O)(O)O[C@@H]1[C@@H]([C@H](O[C@H]1N1C=NC2=C(N=CN=C21)N)CO)O)O)O)O)O)N
InChI
InChI=1S/C40H49N20O22P3/c41-29-17-33(49-5-45-29)57(9-53-17)37-25(66)21(62)14(77-37)2-73-83(67,68)81-27-23(64)16(79-39(27)59-11-55-19-31(43)47-7-51-35(19)59)4-75-85(71,72)82-28-24(65)15(78-40(28)60-12-56-20-32(44)48-8-52-36(20)60)3-74-84(69,70)80-26-22(63)13(1-61)76-38(26)58-10-54-18-30(42)46-6-50-34(18)58/h5-16,21-28,37-40,61-66H,1-4H2,(H,67,68)(H,69,70)(H,71,72)(H2,41,45,49)(H2,42,46,50)(H2,43,47,51)(H2,44,48,52)/t13-,14-,15-,16-,21-,22-,23-,24-,25-,26-,27-,28-,37-,38-,39-,40-/m1/s1
InChIKey
NZNHTIWALNOMOW-HKIDEBSPSA-N
Compound name
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

1254.2543 Da
Monoisotopic Mass

-9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1255.2616 247.6
[M+Na]+ 1277.2435 256.5
[M-H]- 1253.2470 239.1
[M+NH4]+ 1272.2881 248.5
[M+K]+ 1293.2175 258.3
[M+H-H2O]+ 1237.2516 240.3
[M+HCOO]- 1299.2525 249.2
[M+CH3COO]- 1313.2682 251.5
[M+Na-2H]- 1275.2290 231.8
[M]+ 1254.2538 254.6
[M]- 1254.2548 254.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.